What question did this study set out to answer?

To establish an online computational platform using PASS software to predict biological activity spectra, pharmacological effects, and biochemical mechanisms directly from chemical structural formulas.

August 1, 2000BioinformaticsOpen Access

PASS: prediction of activity spectra for biologically active substances

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Authors

ALAlexey A. LaguninPirogov Russian National Research Medical University ASAlla StepanchikovaNorwegian University of Science and Technology DFDmitry FilimonovMoscow State Agroengineering University named after V.P. Goryachkin

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Implication

Software development report demonstrates online prediction of over 300 pharmacological effects from chemical structural formulas, highlighting rapid computational screening for drug discovery.

Key Points

To establish an online computational platform using PASS software to predict biological activity spectra, pharmacological effects, and biochemical mechanisms directly from chemical structural formulas.
Applied the PASS (Prediction of Activity Spectra for Substances) algorithm to map chemical structural formulas to biological activities.
Developed a World Wide Web server interface to facilitate online, automated activity spectrum queries for chemical substances.
Enabled automated prediction of more than 300 pharmacological effects and biochemical mechanisms based exclusively on chemical structural formulas.
Established bidirectional computational screening capability to identify new biological targets for known ligands as well as discover new ligands for established targets via the web interface.

Cite This Study

Lagunin et al. (2000) studied this question.

synapsesocial.com/papers/69dacf930d8d6ef495a3c3fa https://doi.org/10.1093/bioinformatics/16.8.747

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Implication

Software development report demonstrates online prediction of over 300 pharmacological effects from chemical structural formulas, highlighting rapid computational screening for drug discovery.

PASS: prediction of activity spectra for biologically active substances

Discussion

Member takes

Implication

Key Points

Cite This Study

PASS: prediction of activity spectra for biologically active substances

Discussion

Member takes

Implication

Key Points

Cite This Study

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